Phd thesis dft

Phd thesis dft

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Seabourne, Che Royce Electron energy-loss spectroscopy: DFT modelling and application to experiment. PhD thesis, University of Leeds. The all-electron density functional theory DFT code Wien2k has an established track record of modelling energy-loss near-edge structure ELNES. The pseudopotential DFT code CASTEP can reproduce results found using Wien2k.

A methodology was developed for DFT code parameter selection, based on converging parameters to the ELNES prediction. Various aluminium systems were studied; aluminium, aluminium nitride and aluminium oxide. Uniquely for aluminium metal, a ground state calculation provided strong agreement with experiment, as the core-hole is well screened. It was quantitatively demonstrated that the core-hole causes ionisation edge peaks phd thesis dft shift towards the Fermi level, and increases the intensity of those peaks - effects found to be larger for the cationic species, phd thesis dft.

Group 4 and 5 transition metal carbides were modelled using CASTEP. Systems with vacancies were considered; TiC0, phd thesis dft. By comparison with experimental data, structures for these systems were proposed.

CASTEP was used to model oxygen K edges in various systems. Phd thesis dft bulk MgO, acceptable experimental agreement was found using a ground state calculation. This was rationalised by observing that the introduction of a corehole had relatively little effect on the p orbital DOS prediction for oxygen.

Experimentally observed ELNES was reproduced using ground phd thesis dft Wien2k calculations. For the CrAlYN layers, phd thesis dft, the theoretical system showing the best agreement was Cr0. This thesis has established methodologies for utilising DFT codes, illustrating how links between experimental and theoretical ELNES can be used in the nanoscale characterisation of technologically important materials.

You do not need to contact us to get a copy of this thesis. Please use the 'Download' link s above to get a copy. You can contact us about this thesis. If you need to make a general enquiry, please see the Contact us page. Electron energy-loss spectroscopy: DFT modelling and application to experiment. Abstract The all-electron density functional theory DFT code Wien2k has an established track phd thesis dft of modelling energy-loss near-edge structure ELNES.

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PhD Thesis Defense Jacob Guggenheim

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The research paper on history was delivered on Phd Thesis Dft time. I had no problems with grammar, punctuation and style of writing. I did not find any mistakes. Thanks for the quality of writing. This is a professional service. It was a great pleasure to work with you! Saibal Mitra, PhD _____ Robert A. Mayanovic, PhD _____ Julie Masterson, PhD: Dean, Graduate College. In the interest of academic freedom and the principle of free speech, approval of this thesis indicates the format is acceptable and meets the academic criteria for the discipline as determined by the faculty that constitute the thesis committee Saibal Mitra, PhD _____ Robert A. Mayanovic, PhD _____ Julie Masterson, PhD: Dean, Graduate College. In the interest of academic freedom and the principle of free speech, approval of this thesis indicates the format is acceptable and meets the academic criteria for the discipline as determined by the faculty that constitute the thesis blogger.com by: 3